Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine

Abdulaziz A. Al-Saadi; Jaan Laane

doi:10.1016/j.saa.2007.12.018

Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine

Abdulaziz A. Al-Saadi, Jaan Laane^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

The structural properties of 2,3-cyclopentenopyridine (pyrindan) have been investigated using several spectroscopic and computational techniques. The Raman and infrared spectra of the molecule have been recorded and a full vibrational assignment was proposed on the basis of experimental and theoretical results. The vapor-phase Raman spectrum was successfully obtained at 260°C without sample decomposition. Density functional theory (DFT) and Møller-Plesset (MP2) calculations predict that the presence of the nitrogen atom in the six-membered ring has almost no effect on the barrier to inversion (587 cm^-1) and puckering frequency (139 cm^-1) as compared to the values previously determined (488 cm^-1 and 143 cm^-1) for the indan molecule.

Original language	English
Pages (from-to)	326-331
Number of pages	6
Journal	Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume	71
Issue number	2
DOIs	https://doi.org/10.1016/j.saa.2007.12.018
State	Published - 15 Nov 2008

Bibliographical note

Funding Information:
The authors thank the National Science Foundation (Grant CHE-0131935), the Robert A. Welch Foundation (Grant A-0396), and King Fahd University of Petroleum and Minerals for financial support.

Keywords

2,3-Cyclopentenopyridine
Infrared spectra
Raman spectra

ASJC Scopus subject areas

Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Spectroscopy

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10.1016/j.saa.2007.12.018

Cite this

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title = "Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine",

abstract = "The structural properties of 2,3-cyclopentenopyridine (pyrindan) have been investigated using several spectroscopic and computational techniques. The Raman and infrared spectra of the molecule have been recorded and a full vibrational assignment was proposed on the basis of experimental and theoretical results. The vapor-phase Raman spectrum was successfully obtained at 260°C without sample decomposition. Density functional theory (DFT) and M{\o}ller-Plesset (MP2) calculations predict that the presence of the nitrogen atom in the six-membered ring has almost no effect on the barrier to inversion (587 cm-1) and puckering frequency (139 cm-1) as compared to the values previously determined (488 cm-1 and 143 cm-1) for the indan molecule.",

keywords = "2,3-Cyclopentenopyridine, Infrared spectra, Raman spectra",

author = "Al-Saadi, \{Abdulaziz A.\} and Jaan Laane",

note = "Funding Information: The authors thank the National Science Foundation (Grant CHE-0131935), the Robert A. Welch Foundation (Grant A-0396), and King Fahd University of Petroleum and Minerals for financial support.",

year = "2008",

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doi = "10.1016/j.saa.2007.12.018",

language = "English",

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journal = "Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy",

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T1 - Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine

AU - Al-Saadi, Abdulaziz A.

AU - Laane, Jaan

N1 - Funding Information: The authors thank the National Science Foundation (Grant CHE-0131935), the Robert A. Welch Foundation (Grant A-0396), and King Fahd University of Petroleum and Minerals for financial support.

PY - 2008/11/15

Y1 - 2008/11/15

N2 - The structural properties of 2,3-cyclopentenopyridine (pyrindan) have been investigated using several spectroscopic and computational techniques. The Raman and infrared spectra of the molecule have been recorded and a full vibrational assignment was proposed on the basis of experimental and theoretical results. The vapor-phase Raman spectrum was successfully obtained at 260°C without sample decomposition. Density functional theory (DFT) and Møller-Plesset (MP2) calculations predict that the presence of the nitrogen atom in the six-membered ring has almost no effect on the barrier to inversion (587 cm-1) and puckering frequency (139 cm-1) as compared to the values previously determined (488 cm-1 and 143 cm-1) for the indan molecule.

AB - The structural properties of 2,3-cyclopentenopyridine (pyrindan) have been investigated using several spectroscopic and computational techniques. The Raman and infrared spectra of the molecule have been recorded and a full vibrational assignment was proposed on the basis of experimental and theoretical results. The vapor-phase Raman spectrum was successfully obtained at 260°C without sample decomposition. Density functional theory (DFT) and Møller-Plesset (MP2) calculations predict that the presence of the nitrogen atom in the six-membered ring has almost no effect on the barrier to inversion (587 cm-1) and puckering frequency (139 cm-1) as compared to the values previously determined (488 cm-1 and 143 cm-1) for the indan molecule.

KW - 2,3-Cyclopentenopyridine

KW - Infrared spectra

KW - Raman spectra

UR - https://www.scopus.com/pages/publications/54049122699

U2 - 10.1016/j.saa.2007.12.018

DO - 10.1016/j.saa.2007.12.018

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AN - SCOPUS:54049122699

SN - 1386-1425

VL - 71

SP - 326

EP - 331

JO - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

JF - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

IS - 2

ER -

Raman and infrared spectra, ab initio and DFT calculations, and vibrational assignments for 2,3-cyclopentenopyridine

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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Cite this